logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05189632

 MMsINC code: MMs03222006
Type: Neutral
Formula: C16H32N2O4
SMILES:   OC(C(O)C(O)CN1CCCCC1)C(O)CN1CCCCC1
InChI:   InChI=1/C16H32N2O4/c19-13(11-17-7-3-1-4-8-17)15(21)16(22)14(20)12-18-9-5-2-6-10-18/h13-16,19-22H,1-12H2/t13-,14+,15-,16-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=85.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.442 g/mol  logS: -0.08446  SlogP: -0.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377152  Sterimol/B1: 3.31931  Sterimol/B2: 3.51475  Sterimol/B3: 3.57581
  Sterimol/B4: 4.36928  Sterimol/L: 18.9131 
 
 Surface and Volume Properties
  Accessible surface: 592.542  Positive charged surface: 485.307  Negative charged surface: 107.235  Volume: 322.875
  Hydrophobic surface: 471.653  Hydrophilic surface: 120.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03222007
PUBCHEM-ZINC05189632